[Wien] Difference in DOS and BAND graphics

[Hülya Gürçay]

Dear Prof. Dr. Blaha

I checked gap with TETRA,
There is a small gap of about 0.03 eV below the Fermi energy level,

Sincerely
Hülya Gürçay

Hülya Gürçay <hulya.gurcay.8 at gmail.com>, 21 Haz 2023 Çar, 11:48 tarihinde
şunu yazdı:

> Dear Prof. Dr. Peter Blaha,
>
> in case.scf file;
>
>  :GAP (global)   :    0.0    Ry =     0.0   eV (metal)
> :GAP (this spin):    0.0    Ry =     0.0   eV (metal)
>          Bandranges (emin - emax) and occupancy:
> :BAN00011:  11   -1.101467   -1.101123  1.00000000
> :BAN00012:  12   -0.070526    0.009478  1.00000000
> :BAN00013:  13    0.370443    0.551507  1.00000000
> :BAN00014:  14    0.456229    0.563318  1.00000000
> :BAN00015:  15    0.484108    0.563318  1.00000000
> :BAN00016:  16    0.581468    0.737374  1.00000000
> :BAN00017:  17    0.616386    0.737374  1.00000000
> :BAN00018:  18    0.697221    0.763196  1.00000000
> :BAN00019:  19    0.740434    0.802125  1.00000000
> :BAN00020:  20    0.751327    0.811238  1.00000000
> :BAN00021:  21    0.816449    0.919080  0.02868010
> :BAN00022:  22    0.870736    0.932019  0.00000000
> :BAN00023:  23    0.873628    0.936869  0.00000000
> :BAN00024:  24    0.925832    0.986489  0.00000000
> :BAN00025:  25    0.944819    1.002780  0.00000000
> :BAN00026:  26    0.970538    1.031454  0.00000000
>         Energy to separate low and high energystates:    0.32044
>
> Thanks in advance
> Hülya Gürçay
>
> Peter Blaha <peter.blaha at tuwien.ac.at>, 21 Haz 2023 Çar, 11:12 tarihinde
> şunu yazdı:
>
>> Hard to say what goes wrong. Maybe the k-mesh for the bandstructure does
>> not catch the metallic bands, or
>>
>> you sed the qtl-file from the band-k-mesh instead of the full scf-grid ?
>>
>> Anyway, check directly the case.scf file. The label is not called :BAND
>> but :BAN; to see if it is a metal or an insulator you can also check if
>> there is a :GAP line (only with TETRA).
>>
>>
>> Am 21.06.2023 um 06:18 schrieb Hülya Gürçay:
>>
>> Dear WIEN2k users,
>>
>> I made optimisation for MnVZrP , i found the equilibrium lattice
>> parameter 6.07 A,
>> I used this lattice parameter in SCF calculation,
>> I copied this SCF file to a new folder and plotted Band and DOS graphs
>> through the interface.
>> In the band graph, there is a gap in the spin down channel and the
>> material is semi-metal, while in the DOS graph, metal appears in both the
>> spin up and spin down channels.
>> I both plotted in eV and Ry units,
>>
>> How can i fix this incompatibility?
>>
>> XC: GGA-PBE
>> K points: 20,20,20
>> Rkmax:8; Lmax:12,
>> Cc: 0.0001; Ec:0.00001
>>
>> This material has been calculated before with different code , here
>> https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g
>>
>> Sincerely,
>> Hülya
>>
>> _______________________________________________
>> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> --
>> -----------------------------------------------------------------------
>> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-158801165300
>> Email: peter.blaha at tuwien.ac.at
>> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
>> -------------------------------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230621/fcbefdf8/attachment.htm>